BindingDB logo
myBDB logout

15 molecules are shown

Compile data set for download or QSAR
Wt: 299.3
BDBM24048
Wt: 341.3
BDBM24050
Wt: 328.3
BDBM24052
Wt: 397.4
BDBM24054
Wt: 439.4
BDBM24055
Wt: 371.4
BDBM24056
Wt: 356.4
BDBM24057
Wt: 413.4
BDBM50181135
Wt: 344.3
BDBM50181136
Wt: 374.3
BDBM50181142
Wt: 413.5
BDBM50209227
Wt: 385.4
BDBM50209228
Wt: 449.4
BDBM50209229
Wt: 467.4
BDBM50209231
Wt: 431.4
BDBM50209232

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 29 hits for monomerid = 24048,24050,24052,24054,24055,24056,24057,50181135,50181136,50181142,50209227,50209228,50209229,50209231,50209232   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM24048
PNG
(1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-...)
Show SMILES CC(=O)N1CC(=CC1c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C18H15F2NO/c1-12(22)21-11-14(16-10-15(19)7-8-17(16)20)9-18(21)13-5-3-2-4-6-13/h2-10,18H,11H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 4.00E+3n/an/an/an/a7.023



Merck Research Laboratories



Assay Description
The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...


Bioorg Med Chem Lett 16: 1775-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.030
BindingDB Entry DOI: 10.7270/Q27W69HG
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50181142
PNG
((S)-4-(2,5-difluorophenyl)-N-(2-hydroxyethyl)-2-(3...)
Show SMILES CN(CCO)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F
Show InChI InChI=1S/C20H20F2N2O3/c1-23(7-8-25)20(27)24-12-14(17-11-15(21)5-6-18(17)22)10-19(24)13-3-2-4-16(26)9-13/h2-6,9-11,19,25-26H,7-8,12H2,1H3/t19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 722-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.083
BindingDB Entry DOI: 10.7270/Q2HT2Q4S
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM24052
PNG
((2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-...)
Show SMILES CN(C)C(=O)N1CC(=C[C@H]1c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C19H18F2N2O/c1-22(2)19(24)23-12-14(16-11-15(20)8-9-17(16)21)10-18(23)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3/t18-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
DrugBank
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 38n/an/an/an/a7.023



Merck Research Laboratories



Assay Description
The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...


Bioorg Med Chem Lett 16: 1775-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.030
BindingDB Entry DOI: 10.7270/Q27W69HG
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM24054
PNG
((2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(p...)
Show SMILES CN(C1CCNCC1)C(=O)N1CC(=C[C@H]1c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
DrugBank
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 2.60n/an/an/an/a7.023



Merck Research Laboratories



Assay Description
The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...


Bioorg Med Chem Lett 16: 1775-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.030
BindingDB Entry DOI: 10.7270/Q27W69HG
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM24055
PNG
((2S)-4-(2,5-difluorophenyl)-N-(1-acetylpiperidin-4...)
Show SMILES CN(C1CCN(CC1)C(C)=O)C(=O)N1CC(=C[C@H]1c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C25H27F2N3O2/c1-17(31)29-12-10-21(11-13-29)28(2)25(32)30-16-19(22-15-20(26)8-9-23(22)27)14-24(30)18-6-4-3-5-7-18/h3-9,14-15,21,24H,10-13,16H2,1-2H3/t24-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 50n/an/an/an/a7.023



Merck Research Laboratories



Assay Description
The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...


Bioorg Med Chem Lett 16: 1775-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.030
BindingDB Entry DOI: 10.7270/Q27W69HG
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM24056
PNG
((2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-me...)
Show SMILES CN(CCCN)C(=O)N1CC(=C[C@H]1c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H23F2N3O/c1-25(11-5-10-24)21(27)26-14-16(18-13-17(22)8-9-19(18)23)12-20(26)15-6-3-2-4-7-15/h2-4,6-9,12-13,20H,5,10-11,14,24H2,1H3/t20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 16n/an/an/an/a7.023



Merck Research Laboratories



Assay Description
The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...


Bioorg Med Chem Lett 16: 1775-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.030
BindingDB Entry DOI: 10.7270/Q27W69HG
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM24057
PNG
(3-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,...)
Show SMILES CC(C)(CN)C(=O)N1CC(=C[C@H]1c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H22F2N2O/c1-21(2,13-24)20(26)25-12-15(17-11-16(22)8-9-18(17)23)10-19(25)14-6-4-3-5-7-14/h3-11,19H,12-13,24H2,1-2H3/t19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.20n/an/an/an/a7.023



Merck Research Laboratories



Assay Description
The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...


Bioorg Med Chem Lett 16: 1775-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.030
BindingDB Entry DOI: 10.7270/Q27W69HG
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM24054
PNG
((2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(p...)
Show SMILES CN(C1CCNCC1)C(=O)N1CC(=C[C@H]1c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
DrugBank
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.30E+3n/an/an/an/a7.422



Merck Research Laboratories



Assay Description
The hERG IC50 values were determined by radioligand competition experiments using membrane preparations from human embryonic kidney cells that stably...


Bioorg Med Chem Lett 16: 1775-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.030
BindingDB Entry DOI: 10.7270/Q27W69HG
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM24055
PNG
((2S)-4-(2,5-difluorophenyl)-N-(1-acetylpiperidin-4...)
Show SMILES CN(C1CCN(CC1)C(C)=O)C(=O)N1CC(=C[C@H]1c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C25H27F2N3O2/c1-17(31)29-12-10-21(11-13-29)28(2)25(32)30-16-19(22-15-20(26)8-9-23(22)27)14-24(30)18-6-4-3-5-7-18/h3-9,14-15,21,24H,10-13,16H2,1-2H3/t24-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/a7.422



Merck Research Laboratories



Assay Description
The hERG IC50 values were determined by radioligand competition experiments using membrane preparations from human embryonic kidney cells that stably...


Bioorg Med Chem Lett 16: 1775-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.030
BindingDB Entry DOI: 10.7270/Q27W69HG
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM24056
PNG
((2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-me...)
Show SMILES CN(CCCN)C(=O)N1CC(=C[C@H]1c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H23F2N3O/c1-25(11-5-10-24)21(27)26-14-16(18-13-17(22)8-9-19(18)23)12-20(26)15-6-3-2-4-7-15/h2-4,6-9,12-13,20H,5,10-11,14,24H2,1H3/t20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.30E+3n/an/an/an/a7.422



Merck Research Laboratories



Assay Description
The hERG IC50 values were determined by radioligand competition experiments using membrane preparations from human embryonic kidney cells that stably...


Bioorg Med Chem Lett 16: 1775-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.030
BindingDB Entry DOI: 10.7270/Q27W69HG
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM24057
PNG
(3-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,...)
Show SMILES CC(C)(CN)C(=O)N1CC(=C[C@H]1c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H22F2N2O/c1-21(2,13-24)20(26)25-12-15(17-11-16(22)8-9-18(17)23)10-19(25)14-6-4-3-5-7-14/h3-11,19H,12-13,24H2,1-2H3/t19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.20E+3n/an/an/an/a7.422



Merck Research Laboratories



Assay Description
The hERG IC50 values were determined by radioligand competition experiments using membrane preparations from human embryonic kidney cells that stably...


Bioorg Med Chem Lett 16: 1775-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.030
BindingDB Entry DOI: 10.7270/Q27W69HG
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50181135
PNG
(CHEMBL206249 | rac-4-(2,5-difluorophenyl)-2-(3-hyd...)
Show SMILES CN(C1CCNCC1)C(=O)N1CC(=CC1c1cccc(O)c1)c1cc(F)ccc1F
Show InChI InChI=1S/C23H25F2N3O2/c1-27(18-7-9-26-10-8-18)23(30)28-14-16(20-13-17(24)5-6-21(20)25)12-22(28)15-3-2-4-19(29)11-15/h2-6,11-13,18,22,26,29H,7-10,14H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 5.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50181136
PNG
((S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N,N...)
Show SMILES CN(C)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F
Show InChI InChI=1S/C19H18F2N2O2/c1-22(2)19(25)23-11-13(16-10-14(20)6-7-17(16)21)9-18(23)12-4-3-5-15(24)8-12/h3-10,18,24H,11H2,1-2H3/t18-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50181136
PNG
((S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N,N...)
Show SMILES CN(C)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F
Show InChI InChI=1S/C19H18F2N2O2/c1-22(2)19(25)23-11-13(16-10-14(20)6-7-17(16)21)9-18(23)12-4-3-5-15(24)8-12/h3-10,18,24H,11H2,1-2H3/t18-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3.30E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human hERG receptor expreesed in HEK cells


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50181142
PNG
((S)-4-(2,5-difluorophenyl)-N-(2-hydroxyethyl)-2-(3...)
Show SMILES CN(CCO)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F
Show InChI InChI=1S/C20H20F2N2O3/c1-23(7-8-25)20(27)24-12-14(17-11-15(21)5-6-18(17)22)10-19(24)13-3-2-4-16(26)9-13/h2-6,9-11,19,25-26H,7-8,12H2,1H3/t19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50181135
PNG
(CHEMBL206249 | rac-4-(2,5-difluorophenyl)-2-(3-hyd...)
Show SMILES CN(C1CCNCC1)C(=O)N1CC(=CC1c1cccc(O)c1)c1cc(F)ccc1F
Show InChI InChI=1S/C23H25F2N3O2/c1-27(18-7-9-26-10-8-18)23(30)28-14-16(20-13-17(24)5-6-21(20)25)12-22(28)15-3-2-4-19(29)11-15/h2-6,11-13,18,22,26,29H,7-10,14H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 6.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human hERG receptor expreesed in HEK cells


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50181142
PNG
((S)-4-(2,5-difluorophenyl)-N-(2-hydroxyethyl)-2-(3...)
Show SMILES CN(CCO)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F
Show InChI InChI=1S/C20H20F2N2O3/c1-23(7-8-25)20(27)24-12-14(17-11-15(21)5-6-18(17)22)10-19(24)13-3-2-4-16(26)9-13/h2-6,9-11,19,25-26H,7-8,12H2,1H3/t19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human hERG receptor expreesed in HEK cells


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50209227
PNG
((S)-4-(2,5-difluorophenyl)-2-(3-(ethylamino)propyl...)
Show SMILES CCNCCC[C@]1(C=C(CN1C(=O)N(C)C)c1cc(F)ccc1F)c1ccccc1
Show InChI InChI=1S/C24H29F2N3O/c1-4-27-14-8-13-24(19-9-6-5-7-10-19)16-18(17-29(24)23(30)28(2)3)21-15-20(25)11-12-22(21)26/h5-7,9-12,15-16,27H,4,8,13-14,17H2,1-3H3/t24-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 10.2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50209228
PNG
((S)-2-(3-aminopropyl)-4-(2,5-difluorophenyl)-N,N-d...)
Show SMILES CN(C)C(=O)N1CC(=C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C22H25F2N3O/c1-26(2)21(28)27-15-16(19-13-18(23)9-10-20(19)24)14-22(27,11-6-12-25)17-7-4-3-5-8-17/h3-5,7-10,13-14H,6,11-12,15,25H2,1-2H3/t22-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of hERG expressed in CHO cells by cell voltage clamp assay


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50209229
PNG
((S)-2-(3-(2,2-difluoroethylamino)propyl)-4-(2,5-di...)
Show SMILES CN(C)C(=O)N1CC(=C[C@@]1(CCCNCC(F)F)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C24H27F4N3O/c1-30(2)23(32)31-16-17(20-13-19(25)9-10-21(20)26)14-24(31,18-7-4-3-5-8-18)11-6-12-29-15-22(27)28/h3-5,7-10,13-14,22,29H,6,11-12,15-16H2,1-2H3/t24-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 12.1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50209228
PNG
((S)-2-(3-aminopropyl)-4-(2,5-difluorophenyl)-N,N-d...)
Show SMILES CN(C)C(=O)N1CC(=C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C22H25F2N3O/c1-26(2)21(28)27-15-16(19-13-18(23)9-10-20(19)24)14-22(27,11-6-12-25)17-7-4-3-5-8-17/h3-5,7-10,13-14H,6,11-12,15,25H2,1-2H3/t22-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP in KBV1 cells overexpressing Pgp


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50209231
PNG
((S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2...)
Show SMILES CN(C)C(=O)N1CC(=C[C@@]1(CCCNCC(F)(F)F)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C24H26F5N3O/c1-31(2)22(33)32-15-17(20-13-19(25)9-10-21(20)26)14-23(32,18-7-4-3-5-8-18)11-6-12-30-16-24(27,28)29/h3-5,7-10,13-14,30H,6,11-12,15-16H2,1-2H3/t23-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50209228
PNG
((S)-2-(3-aminopropyl)-4-(2,5-difluorophenyl)-N,N-d...)
Show SMILES CN(C)C(=O)N1CC(=C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C22H25F2N3O/c1-26(2)21(28)27-15-16(19-13-18(23)9-10-20(19)24)14-22(27,11-6-12-25)17-7-4-3-5-8-17/h3-5,7-10,13-14H,6,11-12,15,25H2,1-2H3/t22-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50209232
PNG
((S)-4-(2,5-difluorophenyl)-2-(3-(2-fluoroethylamin...)
Show SMILES CN(C)C(=O)N1CC(=C[C@@]1(CCCNCCF)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C24H28F3N3O/c1-29(2)23(31)30-17-18(21-15-20(26)9-10-22(21)27)16-24(30,11-6-13-28-14-12-25)19-7-4-3-5-8-19/h3-5,7-10,15-16,28H,6,11-14,17H2,1-2H3/t24-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 10.2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50209228
PNG
((S)-2-(3-aminopropyl)-4-(2,5-difluorophenyl)-N,N-d...)
Show SMILES CN(C)C(=O)N1CC(=C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C22H25F2N3O/c1-26(2)21(28)27-15-16(19-13-18(23)9-10-20(19)24)14-22(27,11-6-12-25)17-7-4-3-5-8-17/h3-5,7-10,13-14H,6,11-12,15,25H2,1-2H3/t22-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM24057
PNG
(3-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,...)
Show SMILES CC(C)(CN)C(=O)N1CC(=C[C@H]1c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H22F2N2O/c1-21(2,13-24)20(26)25-12-15(17-11-16(22)8-9-18(17)23)10-19(25)14-6-4-3-5-7-14/h3-11,19H,12-13,24H2,1-2H3/t19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.20n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 722-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.083
BindingDB Entry DOI: 10.7270/Q2HT2Q4S
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM24055
PNG
((2S)-4-(2,5-difluorophenyl)-N-(1-acetylpiperidin-4...)
Show SMILES CN(C1CCN(CC1)C(C)=O)C(=O)N1CC(=C[C@H]1c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C25H27F2N3O2/c1-17(31)29-12-10-21(11-13-29)28(2)25(32)30-16-19(22-15-20(26)8-9-23(22)27)14-24(30)18-6-4-3-5-7-18/h3-9,14-15,21,24H,10-13,16H2,1-2H3/t24-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 50n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 722-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.083
BindingDB Entry DOI: 10.7270/Q2HT2Q4S
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM24056
PNG
((2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-me...)
Show SMILES CN(CCCN)C(=O)N1CC(=C[C@H]1c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H23F2N3O/c1-25(11-5-10-24)21(27)26-14-16(18-13-17(22)8-9-19(18)23)12-20(26)15-6-3-2-4-7-15/h2-4,6-9,12-13,20H,5,10-11,14,24H2,1H3/t20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 16n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 722-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.083
BindingDB Entry DOI: 10.7270/Q2HT2Q4S
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM24050
PNG
(1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-...)
Show SMILES CC(C)(C)C(=O)N1CC(=CC1c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H21F2NO/c1-21(2,3)20(25)24-13-15(17-12-16(22)9-10-18(17)23)11-19(24)14-7-5-4-6-8-14/h4-12,19H,13H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 85n/an/an/an/a7.023



Merck Research Laboratories



Assay Description
The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...


Bioorg Med Chem Lett 16: 1775-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.030
BindingDB Entry DOI: 10.7270/Q27W69HG
More data for this
Ligand-Target Pair